Table 1. Shh-N X-ray data-collection and refinement statistics.
Values in parentheses are for the outer shell.
| Data collection | |
| Diffraction source | Beamline 12-2, SSRL |
| Resolution range (Å) | 37.55–1.43 (1.45–1.43) |
| Wavelength (Å) | 0.9537 |
| Space group | I23 |
| a = b = c (Å) | 118.7 |
| α = β = γ (°) | 90.0 |
| Completeness (%) | 99.9 (99.4) |
| Multiplicity | 18.4 (8.9) |
| R p.i.m. (%) | 2.1 (46.2) |
| R merge (%) | 9.0 (129.6) |
| 〈I/σ(I)〉 | 20.0 (1.5) |
| CC1/2 (%) | 99.9 (59.3) |
| Refinement | |
| No. of reflections, working set | 51261 |
| No. of reflections, test set | 2297 |
| R work/R free | 0.1237/0.1391 |
| No. of non-H atoms | |
| Protein | 1257 |
| Ligand | 23 |
| Water | 256 |
| Total | 1536 |
| Maximum-likelihood coordinate error (Å) | 0.12 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.007 |
| Angles (°) | 0.96 |
| Average B factors (Å2) | |
| Protein | 18 |
| Metal-ion ligands† | 13 |
| DMSO | 68 |
| Glycerol | 71 |
| Cl− | 24 |
| Zn2+/Mg2+ site‡ | 17/12 |
| Mg2+ site | 15 |
| Waters | 33 |
| Ramachandran plot | |
| Most favored (%) | 99 |
| Allowed (%) | 1 |
†
Includes atoms from amino-acid side chains that coordinate ions at the Zn2+ and Mg2+ sites, as well as inner-sphere waters.
‡
This site was modeled with partial occupancy comprising 0.4 Zn2+ ions and 0.2 Mg2+ions.